comparative quantum chemical study of the ruthenium catalyzed olefin metathesis

• Published in: Journal of computational chemistry Vol. 28; no. 14; pp. 2275 - 2285
• Main Authors: Piacenza, M, Hyla-Kryspin, I, Grimme, S
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.11.2007; Wiley Subscription Services, Inc
• Subjects: AO basis set effects; Catalysis; Chemical bonds; Chemical reactions; density functional theory; Ethylene; homogeneous catalysis; olefin metathesis; perturbation theory; Theory

The accurate quantum mechanical description of homogeneous catalysis involving transition-metal complexes is a complicated and computationally demanding task. Hence, in this study the performance of different quantum chemical approaches with respect to the ruthenium catalyzed olefin metathesis of et...